MMsINC Database Search


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MMsINC code: MMs01205434

Type: Neutral
Formula: C₁₃H₁₆ClN₃O

SMILES:

Clc1cc2nc(nc(NCCOC)c2cc1)CC

InChI:

InChI=1/C13H16ClN3O/c1-3-12-16-11-8-9(14)4-5-10(11)13(17-12)15-6-7-18-2/h4-5,8H,3,6-7H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0682 kcal/mol

Physical Properties
Molecular Weight: 265.744 g/mol	logS: -3.31313	SlogP: 2.90387	Reactive groups: 0

Topological Properties
Globularity: 0.0458186	Sterimol/B1: 2.24803	Sterimol/B2: 2.44263	Sterimol/B3: 3.4565
Sterimol/B4: 10.0958	Sterimol/L: 13.0203

Surface and Volume Properties
Accessible surface: 524.171	Positive charged surface: 346.48	Negative charged surface: 171.204	Volume: 252.375
Hydrophobic surface: 447.085	Hydrophilic surface: 77.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.